HIV-1 wild type protease with grl-00819A, with phenyl-boronic-acid as P2'-ligand and with a 6-5-5-ring fused crown-like tetrahydropyranofuran as the P2-ligand

Structure

x-ray diffraction · 1 distinct chain · 7% helix, 56% strand (DSSP).

Ligands and binding sites

• Q1D · {4-[{(2R,3S)-3-[({[(3s,3ar,5r,7as,8s)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl) sulfamoyl]phenyl}boronic acid · ligand · chains A, B
• NA · Sodium ion · metal · chains A
• CL · Chloride ion · ion · 4 copies · chains A, B
• FMT · Formic acid · additive · chains A, B
• GOL · Glycerol · additive · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1885 Ų buried · 39 hydrogen bonds · protein-protein

Compared structures

• 6U7O · HIV-1 wild type protease with GRL-00819A, with phenyl-boronic-acid as P2'-ligand and with… · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt Q5RZ08
• Elsewhere: RCSB PDB 6U7O · PDBe 6U7O · UniProt Q5RZ08